The effect of Bi-In hetero-antisite defects in In1-xPBix alloy
Artikel i vetenskaplig tidskrift, 2016

Bi-In hetero-antisite defects in InP:Bi alloy is performed by using first-principle calculations. It is found that the hetero-antisite defect Bi-In is energetically easier than BiP. This Bi-In defect is a deep level donor, and the related defect band is introduced by the sp-hybridization mainly between the 6s state of Bi-In and 3p states of the nearest P atoms. The band gap of InP:Bi alloy increases slightly with the increase of Bi compositions, and the relative position of the defect level remains almost unchanged. These results represent that hetero-antisite defect Bi-In does not contribute to the reduction of the band gap of InP:Bi alloy. The calculations of optical properties show that hetero-antisite defect Bi-In can contribute to the red shift phenomena observed in experiment as the Bi composition increases. In addition, the interaction of two Bi-In atoms can result in the split of the impurity band and cause a strong absorption in near-infrared region, indicating it can be a potential candidate for optoelectronics application.


Impurity band

Hetero-antisite defects

Dilute bismide


L. Wu

Beijing University of Posts and Telecommunications (BUPT)

P. F. Lu

Chinese Academy of Sciences

Beijing University of Posts and Telecommunications (BUPT)

C. H. Yang

Shanxi University

D. Liang

Beijing University of Posts and Telecommunications (BUPT)

C. F. Zhang

Beijing Computational Science Research Center

Shu Min Wang

Chalmers, Mikroteknologi och nanovetenskap, Fotonik

Journal of Alloys and Compounds

0925-8388 (ISSN)

Vol. 674 21-25


Metallurgi och metalliska material



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